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chlorthal-dimethyl C10H6Cl4O4 structure – Flashcards

Flashcard maker : Gracie Stone

Contents

Experimental Melting Point:
Predicted Melting Point:
Safety:
Drug Status:
Compound Source:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₀H₆Cl₄O₄
Average mass	331.964 Da
Density	1.6±0.1 g/cm³
Boiling Point	422.0±40.0 °C at 760 mmHg
Flash Point	174.7±26.3 °C
Molar Refractivity	69.4±0.3 cm³
Polarizability	27.5±0.5 10^-24cm³
Surface Tension	47.9±3.0 dyne/cm
Molar Volume	213.0±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

156 °C TCI T1064

156-158 °C Alfa Aesar L08800

155 °C Jean-Claude Bradley Open Melting Point Dataset 22025

157 °C Jean-Claude Bradley Open Melting Point Dataset 6923

156-159 °C Alfa Aesar L08800

154-156 °C LabNetwork LN00238182

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  156 °C TCI
  
  156 °C TCI T1064
Miscellaneous
- Safety:
  
  CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L08800
- Drug Status:
  
  agricultural use Microsource
  [00330025]
- Compound Source:
  
  synthetic Microsource
  [00330025]

Gas Chromatography

Retention Index (Kovats):

2160 (estimated with error: 89) NIST Spectra mainlib_125550, replib_52496, replib_366217, replib_378516

1960 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 65862988; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1970.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 65862988; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri

1958.7 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 80 0C (0.5 min) ^ 25 0C/min -> 185 0C ^ 5 0C/min -> 225 0C (3 min); CAS no: 65862988; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Szeto, S.Y.; Price, P.M., Persistence of pesticide residues in mineral and organic soils in the Fraser Valley of British Columbia, J. Agric. Food Chem., 39(9), 1991, 1679-1684.) NIST Spectra nist ri

1971 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 – 150 0C at 30 deg/min; 2 min at 150 0C; 150 – 205 0C at 3 deg/min; 205 – 240 0C at 10 deg/min; 240 – 260 0C at 2 deg/min; 1 min at 260 0C; CAS no: 65862988; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Application of Capillary Gas Chromatography with Mass Selective Detection to Pesticide Residue Analysis, J. Chromatogr., 467, 1989, 85-98.) NIST Spectra nist ri

1960 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 110 0C (1 min) ^ 15 0C/min -> 190 0C ^ 3 0C/min -> 270 0C (50 min); CAS no: 65862988; Active phase: DB-5; Data type: Normal alkane RI; Authors: Hopper, M.L., Analysis of organochlorine presticide residues using simultaneous injection of two capillary columns with electron capture and electrolytic conductivity detectors, J. Ass. Offic. Anal. Chem, 74(6), 1991, 974-981., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 65862988; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

1988 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 65862988; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri

1975.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (3 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 275 0C (25 min); CAS no: 65862988; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lehotay, S.J., Analysis of pesticide residues in mixed fruit and vegetable extracts by direct sample introduction/gas chromatography/tandem mass spectrometry, J. AOAC Int., 83(3), 2000, 680-697.) NIST Spectra nist ri

1977.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 65862988; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

1993.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 65862988; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mogadati, P.; Louis, J.B.; Rosen, J.D., Multiresidue determination of pesticides in high-organic-content soils by solid-phase extraction and gas chromatography/mass spectrometry, J. AOAC Int., 82(3), 1999, 705-715.) NIST Spectra nist ri

1988.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 275 C; End time: 2 min; Start time: 5 min; CAS no: 65862988; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri

1996.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 65862988; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri

1978.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.8 K/min; Start T: 140 C; End T: 270 C; End time: 1 min; Start time: 2 min; CAS no: 65862988; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compounds of environmental concern: III. Organochlorine pesticides, J. Hi. Res. Chromatogr., 15, 1992, 319-328.) NIST Spectra nist ri

Retention Index (Linear):

1977 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 65862988; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri

1985 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 65862988; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	1.6±0.1 g/cm³
Boiling Point:	422.0±40.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	67.6±3.0 kJ/mol
Flash Point:	174.7±26.3 °C
Index of Refraction:	1.565
Molar Refractivity:	69.4±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	3.48
ACD/LogD (pH 5.5):	4.05
ACD/BCF (pH 5.5):	700.45
ACD/KOC (pH 5.5):	3787.23
ACD/LogD (pH 7.4):	4.05
ACD/BCF (pH 7.4):	700.45
ACD/KOC (pH 7.4):	3787.23
Polar Surface Area:	53 Å²
Polarizability:	27.5±0.5 10^-24cm³
Surface Tension:	47.9±3.0 dyne/cm
Molar Volume:	213.0±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 4.24
 Log Kow (Exper. database match) = 4.28
 Exper. Ref: Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 343.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): 89.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.73E-006 (Modified Grain method)
 MP (exp database): 155 deg C
 BP (exp database): 365 deg C
 VP (exp database): 2.50E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 4.83E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.759
 log Kow used: 4.28 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.5 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 21.776 mg/L
 Wat Sol (Exper. database match) = 0.50
 Exper. Ref: TOMLIN,C (1997)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.74E-008 atm-m3/mole
 Group Method: 3.22E-008 atm-m3/mole
 Exper Database: 2.18E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.779E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.28 (exp database)
 Log Kaw used: -4.050 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.330
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2082
 Biowin2 (Non-Linear Model) : 0.1668
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9196 (months )
 Biowin4 (Primary Survey Model) : 3.1653 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4375
 Biowin6 (MITI Non-Linear Model): 0.0473
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5884
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00644 Pa (4.83E-005 mm Hg)
 Log Koa (Koawin est ): 8.330
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000466 
 Octanol/air (Koa) model: 5.25E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0165 
 Mackay model : 0.0359 
 Octanol/air (Koa) model: 0.00418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4410 E-12 cm3/molecule-sec
 Half-Life = 24.251 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0262 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 282.9
 Log Koc: 2.452 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.476E+000 L/mol-sec
 Kb Half-Life at pH 8: 20.317 hours 
 Kb Half-Life at pH 7: 8.465 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.596 (BCF = 394.1)
 log Kow used: 4.28 (expkow database)

 Volatilization from Water:
 Henry LC: 2.18E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 491.2 hours (20.47 days)
 Half-Life from Model Lake : 5511 hours (229.6 days)

 Removal In Wastewater Treatment:
 Total removal: 44.24 percent
 Total biodegradation: 0.43 percent
 Total sludge adsorption: 43.74 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.12 582 1000 
 Water 11.2 1.44e+003 1000 
 Soil 81.1 2.88e+003 1000 
 Sediment 6.61 1.3e+004 0 
 Persistence Time: 2.04e+003 hr

Click to predict properties on the Chemicalize site

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chlorthal-dimethyl C10H6Cl4O4 structure – Flashcards

Experimental Melting Point:

Predicted Melting Point:

Safety:

Drug Status:

Compound Source:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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